ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate

C16H16ClN3O3S2 — CID 21216325

IUPACethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)sc1C
InChIInChI=1S/C16H16ClN3O3S2/c1-3-23-14(22)13-9(2)25-16(19-13)20-15(24)18-12(21)8-10-4-6-11(17)7-5-10/h4-7H,3,8H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyROWBUYALDIBQSL-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 21216325) has the molecular formula C16H16ClN3O3S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID21216325
Molecular FormulaC16H16ClN3O3S2
Molecular Weight397.91 g/mol
Exact Mass397.03
IUPAC Nameethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)sc1C
InChIInChI=1S/C16H16ClN3O3S2/c1-3-23-14(22)13-9(2)25-16(19-13)20-15(24)18-12(21)8-10-4-6-11(17)7-5-10/h4-7H,3,8H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyROWBUYALDIBQSL-UHFFFAOYSA-N
XLogP3.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate (CID 21216325) is ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)sc1C.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ROWBUYALDIBQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S2/c1-3-23-14(22)13-9(2)25-16(19-13)20-15(24)18-12(21)8-10-4-6-11(17)7-5-10/h4-7H,3,8H2,1-2H3,(H2,18,19,20,21,24).
What are the key properties of ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 397.91 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 21216325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).